Pride, Prejudice, and Penury of {\it ab initio} transport calculations for single molecules

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dc.creatorEvers, F.
dc.creatorBurke, K.
dc.date2006-10-16
dc.date.accessioned2026-07-07T07:27:32Z
dc.date.available2026-07-07T07:27:32Z
dc.descriptionRecent progress in measuring the transport properties of individual molecules has triggered a substantial demand for {\it ab initio} transport calculations. Even though program packages are commercially available and placed on custom tailored to address this task, reliable information often is difficult and very time consuming to attain in the vast majority of cases, namely when the molecular conductance is much smaller than $e^2/h$. The article recapitulates procedures for molecular transport calculations from the point of view of time-dependent density functional theory. Emphasis is describing the foundations of the ``standard method''. Pitfalls will be uncovered and the domain of applicability discussed.
dc.descriptionChapter contributed to the CRC Handbook on Molecular and Nanoelectronics, ed. S. Lyshevski
dc.identifierhttps://arxiv.org/abs/cond-mat/0610413
dc.identifierhttp://arxiv.org/abs/cond-mat/0610413
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/117406
dc.subjectMesoscale and Nanoscale Physics
dc.subjectMaterials Science
dc.titlePride, Prejudice, and Penury of {\it ab initio} transport calculations for single molecules
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